[cctbxbb] failing test with CCP4 7.0.18

markus.gerstel at diamond.ac.uk markus.gerstel at diamond.ac.uk
Fri Aug 19 02:19:37 PDT 2016


Hi,

The test

   libtbx.python $(libtbx.find_in_repositories cctbx/development/run_shelx.py) P31

works with CCP4 7.0.17, but fails when run with SHELXL from CCP4 7.0.18.

The test apparently involves creating a small random crystal structure, calculating the structure factors and solving the structure using SHELXL.
The updated SHELXL version creates deterministic, but slightly different anisotropic temperature factors.
I am not sure if this is a problem with the test or with the SHELXL update.
Could anybody have a look into that?

-Markus

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